[(2S)-1-[(3-azanyl-4-fluoranyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]-bis(cyanomethyl)azanium

Systemtic Name: [(2S)-1-[(3-azanyl-4-fluoranyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]-bis(cyanomethyl)azanium Openeye Name: [(1S)-2-(3-amino-4-fluoro-anilino)-1-methyl-2-oxo-ethyl]-bis(cyanomethyl)ammonium CAS Name: [(2S)-1-(3-amino-4-fluoroanilino)-1-oxopropan-2-yl]-bis(cyanomethyl)ammonium IUPAC Name: [(2S)-1-(3-amino-4-fluoroanilino)-1-oxopropan-2-yl]-bis(cyanomethyl)azanium Traditional Name: [(1S)-2-(3-amino-4-fluoro-anilino)-2-keto-1-methyl-ethyl]-bis(cyanomethyl)ammonium Formula: C13H15FN5O+ MolecularWeight: 276.289503

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=C(C=C1)F)N)[NH+](CC#N)CC#N

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=C(C=C1)F)N)[NH+](CC#N)CC#N

InChI

InChI=1S/C13H14FN5O/c1-9(19(6-4-15)7-5-16)13(20)18-10-2-3-11(14)12(17)8-10/h2-3,8-9H,6-7,17H2,1H3,(H,18,20)/p+1/t9-/m0/s1